ASE database

Displaying rows 1-25 out of 414
↓ ID ✕ Formula ✕ no_equ_1 ✕ slab_E ✕ no_equ_31 ✕ str_E ✕ no_equ_29 ✕ no_equ_18 ✕ no_equ_20 ✕ no_equ_19 ✕ no_equ_15 ✕ Number of atoms ✕
1 Cu54Li ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046 -190.592 - -193.113 - - - - ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066 55
2 BeCu54 ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046 -190.592 - -193.566 - ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761 - - ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774 55
3 Cu54B ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781 -190.592 - -196.413 - - - - ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180 55
4 Cu54C ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493 -190.592 - -198.094 - ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335 ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715 ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837 ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345 55
5 Cu54N ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448 -190.592 - -198.315 - ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002 - ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002 ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016 55
6 Cu54O ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372 -190.592 - -197.510 - - - - ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174 55
7 Cu54F ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084 -190.592 - -195.280 - - - - ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666 55
8 Cu54Ar ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500 -190.592 ratio:1.5,dipole:0.000,distance:10.329,ads_E:-0.005 -190.598 ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005 ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005 ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005 ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005 ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007 55